| CAS Number | 71676-01-2 |
| Catalog Number | AG00FDF1(AGN-PC-0WH35B) |
| Chemical Name | Amisulpride N-Oxide |
| IUPAC Name | 4-amino-N-[(1-ethyl-1-oxidopyrrolidin-1-ium-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide |
| InChI | InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) |
| InChI Key | LLIKIPAUZJTRGB-UHFFFAOYSA-N |
| MDL Number | MFCD24386580 |
| Molecular Formula | C17H27N3O5S |
| Molecular Weight | 385.4784 |
| SMILES | O=C(C1=C(OC)C=C(N)C(S(=O)(CC)=O)=C1)NCC2CCC[N]2(CC)=O |
| Synonyms | Amisulpride N-Oxide,
71676-01-2,
DTXSID60747025,
FT-0662107,
A1-03015,
4-Amino-N-[(1-ethyl-1-oxido-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide,
4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide N-Oxide,
4-Amino-5-(ethanesulfonyl)-N-[(1-ethyl-1-oxo-1lambda~5~-pyrrolidin-2-yl)methyl]-2-methoxybenzamide,
CS-O-10029,
|
| Complexity | 594 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 385.167g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 385.479g/mol |
| Monoisotopic Mass | 385.167g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 125A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number